ID: ALA9309

Max Phase: Preclinical

Molecular Formula: C17H19NO5

Molecular Weight: 317.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1

Standard InChI:  InChI=1S/C17H19NO5/c1-20-11-5-6-13(18)12(9-11)16(19)10-7-14(21-2)17(23-4)15(8-10)22-3/h5-9H,18H2,1-4H3

Standard InChI Key:  RRSJEIUTQBBKNE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 317.34

Molecular Weight (Monoisotopic): 317.1263

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 80.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.15

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.09

References

1. Hsieh HP, Liou JP, Lin YT, Mahindroo N, Chang JY, Yang YN, Chern SS, Tan UK, Chang CW, Chen TW, Lin CH, Chang YY, Wang CC..  (2003)  Structure-activity and crystallographic analysis of benzophenone derivatives-the potential anticancer agents.,  13  (1): [PMID:12467626] [10.1016/s0960-894x(02)00850-8]

2. Liou JP, Chang CW, Song JS, Yang YN, Yeh CF, Tseng HY, Lo YK, Chang YL, Chang CM, Hsieh HP..  (2002)  Synthesis and structure-activity relationship of 2-aminobenzophenone derivatives as antimitotic agents.,  45  (12): [PMID:12036364] [10.1021/jm010365+]

3. Liou JP, Chang JY, Chang CW, Chang CY, Mahindroo N, Kuo FM, Hsieh HP..  (2004)  Synthesis and structure-activity relationships of 3-aminobenzophenones as antimitotic agents.,  47  (11): [PMID:15139768] [10.1021/jm0305974]

Source

Source(1):

• Scientific Literature